Detailed information for compound 1996642

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 399.445 | Formula: C23H21N5O2
  • H donors: 2 H acceptors: 4 LogP: 3.21 Rotable bonds: 3
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C(c1ccc2c(n1)n1CC(C)(C)CNC(=O)c1c2)Nc1cnc2c(c1)cccc2
  • InChi: 1S/C23H21N5O2/c1-23(2)12-25-22(30)19-10-15-7-8-18(27-20(15)28(19)13-23)21(29)26-16-9-14-5-3-4-6-17(14)24-11-16/h3-11H,12-13H2,1-2H3,(H,25,30)(H,26,29)
  • InChiKey: QEQUMZRCCUEIIJ-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens ribosomal protein S6 kinase, 90kDa, polypeptide 3 Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Leishmania mexicana rac serine-threonine kinase, putative,protein kinase, putative Get druggable targets OG5_128147 All targets in OG5_128147
Candida albicans Serine/threonine protein kinase Get druggable targets OG5_128147 All targets in OG5_128147
Leishmania infantum rac serine-threonine kinase, putative,protein kinase, putative Get druggable targets OG5_128147 All targets in OG5_128147
Schistosoma japonicum IPR000719,Protein kinase;IPR011009,Protein kinase-like,domain-containing Get druggable targets OG5_128147 All targets in OG5_128147
Leishmania braziliensis rac serine-threonine kinase, putative,protein kinase, putative Get druggable targets OG5_128147 All targets in OG5_128147
Schistosoma japonicum Ribosomal protein S6 kinase alpha-2, putative Get druggable targets OG5_128147 All targets in OG5_128147
Leishmania major rac serine-threonine kinase, putative,protein kinase, putative Get druggable targets OG5_128147 All targets in OG5_128147
Giardia lamblia Kinase, AGC AKT Get druggable targets OG5_128147 All targets in OG5_128147
Echinococcus multilocularis ribosomal protein S6 kinase alpha 3 Get druggable targets OG5_128147 All targets in OG5_128147
Echinococcus granulosus ribosomal protein S6 kinase alpha 3 Get druggable targets OG5_128147 All targets in OG5_128147
Brugia malayi ribosomal protein S6 kinase alpha 3 Get druggable targets OG5_128147 All targets in OG5_128147
Leishmania donovani rac serine-threonine kinase, putative Get druggable targets OG5_128147 All targets in OG5_128147
Schistosoma japonicum IPR000719,Protein kinase,domain-containing Get druggable targets OG5_128147 All targets in OG5_128147
Loa Loa (eye worm) AGC/RSK/RSK protein kinase Get druggable targets OG5_128147 All targets in OG5_128147
Candida albicans Serine/threonine protein kinase Get druggable targets OG5_128147 All targets in OG5_128147
Schistosoma mansoni serine/threonine protein kinase Get druggable targets OG5_128147 All targets in OG5_128147
By sequence similarity to non orthologous known druggable targets
No druggable targets predicted by sequence similarity
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Brugia malayi photoreceptor-specific nuclear receptor 0.0061 0.335 0.4166
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.0061 0.335 0.4166
Echinococcus granulosus COUP TF:Svp nuclear hormone receptor 0.0061 0.335 0.335
Brugia malayi nuclear hormone receptor 0.0061 0.335 0.4166
Loa Loa (eye worm) hypothetical protein 0.0061 0.335 0.335
Onchocerca volvulus Bile acid receptor homolog 0.0061 0.335 0.5
Schistosoma mansoni thyroid hormone receptor 0.0061 0.335 0.335
Echinococcus multilocularis Nuclear hormone receptor family member nhr 41 0.0061 0.335 0.335
Echinococcus granulosus FTZ F1 alpha 0.0061 0.335 0.335
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0061 0.335 0.4166
Brugia malayi ribosomal protein S6 kinase alpha 3 0.0101 0.8042 1
Loa Loa (eye worm) nuclear hormone receptor family member nhr-41 0.0061 0.335 0.335
Echinococcus multilocularis thyroid hormone receptor alpha 0.0061 0.335 0.335
Brugia malayi Steroid receptor seven-up type 2 0.0061 0.335 0.4166
Echinococcus multilocularis ecdysone induced protein 78C 0.0061 0.335 0.335
Brugia malayi Nuclear hormone receptor family member nhr-31 0.0061 0.335 0.4166
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0061 0.335 0.335
Schistosoma mansoni FTZ-F1 nuclear receptor-like protein 0.0061 0.335 0.335
Loa Loa (eye worm) hypothetical protein 0.0061 0.335 0.335
Loa Loa (eye worm) hypothetical protein 0.0061 0.335 0.335
Brugia malayi ecdysteroid receptor 0.0061 0.335 0.4166
Schistosoma mansoni RAR-like nuclear receptor 0.0061 0.335 0.335
Loa Loa (eye worm) nuclear hormone receptor family member nhr-14 0.0061 0.335 0.335
Leishmania major rac serine-threonine kinase, putative,protein kinase, putative 0.0101 0.8042 0.5
Echinococcus granulosus retinoic acid receptor rxr beta a 0.0061 0.335 0.335
Brugia malayi Nuclear hormone receptor family member nhr-49 0.0061 0.335 0.4166
Schistosoma mansoni nuclear hormone receptor 0.0061 0.335 0.335
Schistosoma mansoni retinoid-x-receptor (RXR) 0.0061 0.335 0.335
Schistosoma mansoni steroid hormone receptor ad4bp 0.0061 0.335 0.335
Schistosoma mansoni retinoic acid receptor RXR 0.0061 0.335 0.335
Schistosoma mansoni thyroid hormone receptor 0.0061 0.335 0.335
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0061 0.335 0.335
Brugia malayi Nuclear hormone receptor family member nhr-1 0.0061 0.335 0.4166
Loa Loa (eye worm) nuclear hormone receptor family member nhr-31 0.0061 0.335 0.335
Brugia malayi Nuclear hormone receptor family member nhr-19 0.0061 0.335 0.4166
Brugia malayi Nuclear hormone receptor family member nhr-14 0.0061 0.335 0.4166
Schistosoma mansoni nuclear receptor 2DBD-gamma 0.0061 0.335 0.335
Schistosoma mansoni photoreceptor-specific nuclear receptor related 0.0061 0.335 0.335
Brugia malayi Nuclear hormone receptor family member nhr-41 0.0061 0.335 0.4166
Echinococcus multilocularis FTZ F1 nuclear receptor protein 0.0061 0.335 0.335
Schistosoma mansoni Tr4/Tr2 (homologue) 0.0061 0.335 0.335
Loa Loa (eye worm) hypothetical protein 0.0061 0.335 0.335
Echinococcus multilocularis hepatocyte nuclear factor 4 alpha 0.0061 0.335 0.335
Loa Loa (eye worm) nuclear Hormone Receptor family member 0.0061 0.335 0.335
Onchocerca volvulus Protein ultraspiracle homolog 0.0061 0.335 0.5
Echinococcus multilocularis FTZ F1 alpha 0.0061 0.335 0.335
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0061 0.335 0.335
Loa Loa (eye worm) hypothetical protein 0.0061 0.335 0.335
Brugia malayi Nuclear hormone receptor family member nhr-19 0.0061 0.335 0.4166
Brugia malayi Nuclear hormone receptor family member nhr-3 0.0061 0.335 0.4166
Echinococcus granulosus Nuclear hormone receptor family member nhr 41 0.0061 0.335 0.335
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0061 0.335 0.4166
Schistosoma mansoni coup transcription factor 0.0061 0.335 0.335
Onchocerca volvulus Steroid hormone receptor family member cnr14 homolog 0.0061 0.335 0.5
Loa Loa (eye worm) nuclear hormone receptor family member nhr-1 0.0061 0.335 0.335
Loa Loa (eye worm) steroid hormone receptor 0.0061 0.335 0.335
Echinococcus granulosus FTZ F1 nuclear receptor protein 0.0061 0.335 0.335
Brugia malayi nuclear receptor NHR-88 0.0061 0.335 0.4166
Loa Loa (eye worm) hypothetical protein 0.0061 0.335 0.335
Echinococcus multilocularis COUP TF:Svp nuclear hormone receptor 0.0061 0.335 0.335
Onchocerca volvulus 0.0061 0.335 0.5
Schistosoma mansoni nuclear hormone receptor nor-1/nor-2 0.0061 0.335 0.335
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0061 0.335 0.335
Loa Loa (eye worm) AGC/RSK/RSK protein kinase 0.0118 1 1
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.0061 0.335 0.4166
Echinococcus multilocularis ribosomal protein S6 kinase alpha 3 0.0118 1 1
Schistosoma mansoni serine/threonine protein kinase 0.0118 1 1
Giardia lamblia Kinase, AGC AKT 0.0101 0.8042 0.5
Echinococcus granulosus ecdysone induced protein 78C 0.0061 0.335 0.335
Brugia malayi Nuclear hormone receptor family member nhr-40 0.0061 0.335 0.4166
Brugia malayi steroid hormone receptor 0.0061 0.335 0.4166
Loa Loa (eye worm) nuclear hormone receptor family member nhr-40 0.0061 0.335 0.335
Echinococcus granulosus hepatocyte nuclear factor 4 alpha 0.0061 0.335 0.335
Loa Loa (eye worm) nuclear hormone receptor family member nhr-49 0.0061 0.335 0.335
Loa Loa (eye worm) hypothetical protein 0.0061 0.335 0.335
Brugia malayi Nuclear hormone receptor-like 1 0.0061 0.335 0.4166
Loa Loa (eye worm) hypothetical protein 0.0061 0.335 0.335

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 91 nM BindingDB_Patents: Kinase Glo Assay. Human RSK2 protein, purchased from Invitrogen, is used to measure kinase activity utilizing Kinase Glo Plus (Promega) a homogeneous assay technology, which uses a luciferin-luciferase based ATP detection reagent to quantify residual ATP. The assay is performed using 0.75 nM His-RSK2, 0.75 uM ATP and 1.0 uM S6 Kinase/RSK Substrate Peptide 1 (Upstate, catalog #12-124), in assay buffer consisting of 25 mM HEPES, pH 7.5, 10 mM MgCl2, 5 mM MnCl2, 50 mM KCl, 0.2% BSA, 0.01% CHAPS, 100 uM Na3VO4, 0.5 mM DTT, and 1% DMSO. Solutions of test compounds at various concentrations are prepared by 1:3 fold serial dilution of a 1 mM solution of compound in DMSO. The DMSO solutions are further diluted with assay buffer to a final concentration of DMSO of 5%.The assay is performed in a 384 well, white, non-binding plate (Corning, catalogue #3574). Solutions of test compounds (10 uL) are transferred to a dry assay plate, followed by addition of 20 uL kinase. ChEMBL. No reference

Phenotypes

Whole-cell/tissue/organism interactions

We have no records of whole-cell/tissue assays done with this compound What does this mean?

Many chemical entities in TDR Targets come from high-throughput screenings with whole cells or tissue samples, and not all assayed compounds have been tested against a single a single target protein, probably because they get ruled out during screening process. Even if these compounds may have not been of interest in the original screening, they may come as interesting leads for other screening assays. Furthermore, we may be able to propose drug-target associations using chemical similarities and network patterns.

Annotated phenotypes:

We have no manually annotated phenotypes for this drug. What does this mean? / Care to help?
In TDR Targets, information about phenotypes that are caused by drugs, or by genetic manipulation of cells (e.g. gene knockouts or knockdowns) is manually curated from the literature. These descriptions help to describe the potential of the target for drug development. If no information is available for this gene or if the information is incomplete, this may mean that i) the papers containing this information either appeared after the curation effort for this organism was carried out or they were inadvertently missed by curators; or that ii) the curation effort for this organism has not yet started.
 
In any case, if you have information about papers containing relevant validation data for this target, please log in using your TDR Targets username and password and send them to us using the corresponding form in this page (only visible to registered users) or contact us.

External resources for this compound

Bibliographic References

No literature references available for this target.

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